Information card for entry 7207608

Structure parameters

• Common name: nevirapine-saccharin 2:1 cocrystal
• Chemical name: 11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3,2-b:2',3'-e]diazepin-6-one 1,2-benzoisothiazol-3(2H)-one 1,1-dioxide 1:1 co-crystal
• Formula: C37 H33 N9 O5 S
• Calculated formula: C37 H33 N9 O5 S
• SMILES: N1S(=O)(=O)c2c(C1=O)cccc2.C1(=O)Nc2c(N(c3c1cccn3)C1CC1)nccc2C.C1(=O)Nc2c(N(c3c1cccn3)C1CC1)nccc2C
• Title of publication: Co-crystals of the antiretroviral nevirapine: crystal structures, thermal analysis and dissolution behaviour
• Authors of publication: Caira, Mino R.; Bourne, Susan A.; Samsodien, Halima; Engel, Emile; Liebenberg, Wilna; Stieger, Nicole; Aucamp, Marique
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 2541
• a: 9.5649 ± 0.0005 Å
• b: 13.8069 ± 0.0007 Å
• c: 13.8726 ± 0.0007 Å
• α: 64.09 ± 0.003°
• β: 79.292 ± 0.002°
• γ: 82.686 ± 0.002°
• Cell volume: 1616.98 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No